Large-Z limit in atoms and solids from first principles

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Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2019-12-28
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Language
en
Pages
8
1-8
Series
Journal of Chemical Physics, Volume 151, issue 24
Abstract
We present density functional theory (DFT) calculations of atomic ionization potentials and lattice constants of simple solids from low atomic numbers Z to the large-Z limit. We compare different kinetic energy functional approximations [Kohn-Sham (KS) vs simple orbital-free functionals] and, in the case of orbital free, also different methods for including the nuclear potential (all-electron with the projector augmented wave method vs local pseudopotentials). For both ionization potentials and lattice constants, all-electron orbital-free DFT does yield the general trend of KS DFT for moderate values of the atomic number Z. For large values of Z, all-electron orbital-free DFT deviates from the KS DFT results. Local pseudopotentials give a better qualitative description by adding shell oscillations to the orbital-free DFT model. We show that both all-electron orbital-free DFT and KS DFT have a finite value for nonrelativistic lattice constants in the large-Z limit.
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Citation
Lehtomäki, J & Lopez-Acevedo, O 2019, ' Large-Z limit in atoms and solids from first principles ', Journal of Chemical Physics, vol. 151, no. 24, 244101, pp. 1-8 . https://doi.org/10.1063/1.5129397